PubChemLite - Schembl2836528 (C40H56O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)C)O)/C)/C

InChI

InChI=1S/C40H56O/c1-31(2)39(41)29-27-36(7)24-15-22-34(5)21-13-19-32(3)17-11-12-18-33(4)20-14-23-35(6)26-28-38-37(8)25-16-30-40(38,9)10/h11-15,17-24,26-29,31,39,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+

InChIKey

UVPYSBFJYUREBT-IWTFSDIBSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	553.44038	242.7
[M+Na]+	575.42232	240.1
[M-H]-	551.42582	228.9
[M+NH4]+	570.46692	240.2
[M+K]+	591.39626	228.6
[M+H-H2O]+	535.43036	236.8
[M+HCOO]-	597.43130	234.9
[M+CH3COO]-	611.44695	255.2
[M+Na-2H]-	573.40777	225.5
[M]+	552.43255	228.5
[M]-	552.43365	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

242.7

[M+Na]+

575.42232

240.1

[M-H]-

551.42582

228.9

[M+NH4]+

570.46692

240.2

[M+K]+

591.39626

228.6

[M+H-H2O]+

535.43036

236.8

[M+HCOO]-

597.43130

234.9

[M+CH3COO]-

611.44695

255.2

[M+Na-2H]-

573.40777

225.5

[M]+

552.43255

228.5

[M]-

552.43365

228.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl2836528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe